4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

C21H25N3O5S — CID 133145374

IUPAC4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NC1CCCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5S/c1-30(28,29)23(17-9-5-10-18(15-17)24(26)27)14-6-13-21(25)22-20-12-4-8-16-7-2-3-11-19(16)20/h2-3,5,7,9-11,15,20H,4,6,8,12-14H2,1H3,(H,22,25)
InChIKeyBBENDTICDCPWEI-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.33
Rot. Bonds8

About 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide (PubChem CID 133145374) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide.

Molecular Properties

Compound Name4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
PubChem CID133145374
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NC1CCCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5S/c1-30(28,29)23(17-9-5-10-18(15-17)24(26)27)14-6-13-21(25)22-20-12-4-8-16-7-2-3-11-19(16)20/h2-3,5,7,9-11,15,20H,4,6,8,12-14H2,1H3,(H,22,25)
InChIKeyBBENDTICDCPWEI-UHFFFAOYSA-N
XLogP3.33
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 30390580
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 28569839
2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28984802
4-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 125063902
N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100571535
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133265367
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92676137
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133202125
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30211446
N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667262
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30221208

Frequently Asked Questions

What is the IUPAC name of 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The IUPAC name of 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide (CID 133145374) is 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide.
What is the SMILES notation for 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The canonical SMILES for 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide is CS(=O)(=O)N(CCCC(=O)NC1CCCc2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The InChIKey is BBENDTICDCPWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-30(28,29)23(17-9-5-10-18(15-17)24(26)27)14-6-13-21(25)22-20-12-4-8-16-7-2-3-11-19(16)20/h2-3,5,7,9-11,15,20H,4,6,8,12-14H2,1H3,(H,22,25).
What are the key properties of 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide has a molecular weight of 431.51 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methylsulfonyl-3-nitroanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide is sourced from PubChem (CID 133145374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).